Information card for entry 2104353

Structure parameters

• Common name: Hantzsch 1,4-dihydropyridine ester
• Chemical name: diethyl-2,6-dimethyl-1,4 dihydro-4-(3-nitrophenyl)-3,5-pyridine dicarboxylate
• Formula: C19 H22 N2 O6
• Calculated formula: C19 H22 N2 O6
• SMILES: O=C(OCC)C1=C(NC(=C(C1c1cc(N(=O)=O)ccc1)C(=O)OCC)C)C
• Title of publication: Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs
• Authors of publication: Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: 375 - 381
• a: 14.3479 ± 0.001 Å
• b: 15.2867 ± 0.0011 Å
• c: 8.6765 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No